Solvation Effects on Free Energy Surface of Polyalanine

TL;DR

This study uses multicanonical simulations to explore how solvent effects influence the free energy landscape of a 10-residue polyalanine chain, providing insights into folding pathways across temperatures.

Contribution

It introduces a detailed comparison of free energy landscapes in vacuo and solvent conditions using the accessible surface area model.

Findings

Solvent effects significantly alter the free energy landscape.

The folding funnel becomes more defined in solvent.

Temperature variations impact the landscape topology.

Abstract

We have simulated 10-residue polyalanine chain by multicanonical method to visualize the 3D topographic picture of the free energy landscape over the whole range of temperatures, hence to show the funnel along the folding pathway exhaustively. We have simulated and compared the system in vacuo and in solvent, and examined the changes in the free energy landscape due to the solvent effects, which are taken into account by commonly used model Accessible Surface Area.